bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane

C36H39BN2 — CID 140712688

IUPACbis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane
SMILESCc1cc(C)c(B(c2cccc(-n3nccc3-c3c(C)cc(C)cc3C)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H39BN2/c1-22-15-25(4)34(26(5)16-22)33-13-14-38-39(33)32-12-10-11-31(21-32)37(35-27(6)17-23(2)18-28(35)7)36-29(8)19-24(3)20-30(36)9/h10-21H,1-9H3
InChIKeyRAMVSSVLQQOINR-UHFFFAOYSA-N
MW510.53 g/mol
LogP6.83
Rot. Bonds5

About bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane

bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane (PubChem CID 140712688) has the molecular formula C36H39BN2 and a molecular weight of 510.53 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane
PubChem CID140712688
Molecular FormulaC36H39BN2
Molecular Weight510.53 g/mol
Exact Mass510.32
IUPAC Namebis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane
SMILESCc1cc(C)c(B(c2cccc(-n3nccc3-c3c(C)cc(C)cc3C)c2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H39BN2/c1-22-15-25(4)34(26(5)16-22)33-13-14-38-39(33)32-12-10-11-31(21-32)37(35-27(6)17-23(2)18-28(35)7)36-29(8)19-24(3)20-30(36)9/h10-21H,1-9H3
InChIKeyRAMVSSVLQQOINR-UHFFFAOYSA-N
XLogP6.83
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.53
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[3-(1-phenylimidazol-2-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712995
[3-[2-(2-methylphenyl)-1,2,4-triazol-3-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140712954
bis(2,4,6-trimethylphenyl)-[4-[4-(2,4,6-trimethylphenyl)phenyl]phenyl]borane
CID 102047135
iridium;2-phenylquinoline;1-phenyl-5-(2,4,6-trimethylphenyl)pyrazole
CID 157261228
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
N-methyl-1-[2-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 83881004
[3-(1-methyl-5-phenylpyrazol-3-yl)phenyl]-[3-(4-methyl-3H-1,2,4-triazol-2-yl)phenyl]-(2,4,6-trimethylphenyl)borane
CID 176637570
2-methyl-4-(2-phenylpyrazol-3-yl)aniline
CID 107331021
[6-bis(2,4,6-trimethylphenyl)boranyl-9,9'-spirobi[fluorene]-3-yl]-bis(2,4,6-trimethylphenyl)borane
CID 123559621
1-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)triazole
CID 139251579
[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 155761815
bis(2,4,6-trimethylphenyl)-(9,18,27-triphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl)borane
CID 163685740

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane?
The IUPAC name of bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane (CID 140712688) is bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane?
The canonical SMILES for bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane is Cc1cc(C)c(B(c2cccc(-n3nccc3-c3c(C)cc(C)cc3C)c2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane?
The InChIKey is RAMVSSVLQQOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39BN2/c1-22-15-25(4)34(26(5)16-22)33-13-14-38-39(33)32-12-10-11-31(21-32)37(35-27(6)17-23(2)18-28(35)7)36-29(8)19-24(3)20-30(36)9/h10-21H,1-9H3.
What are the key properties of bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane?
bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane has a molecular weight of 510.53 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)-[3-[5-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenyl]borane is sourced from PubChem (CID 140712688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).